N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide

C17H15ClN4O2 — CID 21301766

IUPACN-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(O)c(-n2n3c4ccc(Cl)cc4n23)cc1C
InChIInChI=1S/C17H15ClN4O2/c1-9(2)17(24)19-12-8-16(23)15(6-10(12)3)22-20-13-5-4-11(18)7-14(13)21(20)22/h4-8,23H,1H2,2-3H3,(H,19,24)
InChIKeyVJNVNOCGGYKLKS-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.60
Rot. Bonds3

About N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide

N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide (PubChem CID 21301766) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide
PubChem CID21301766
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC NameN-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(O)c(-n2n3c4ccc(Cl)cc4n23)cc1C
InChIInChI=1S/C17H15ClN4O2/c1-9(2)17(24)19-12-8-16(23)15(6-10(12)3)22-20-13-5-4-11(18)7-14(13)21(20)22/h4-8,23H,1H2,2-3H3,(H,19,24)
InChIKeyVJNVNOCGGYKLKS-UHFFFAOYSA-N
XLogP3.60
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

N-(4-amino-5-hydroxy-2-methylphenyl)-2-methylprop-2-enamide;3-chloro-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
CID 143071510
2-chloro-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 131001051
1-(4-chloro-2-methylphenyl)-3-prop-1-en-2-ylurea
CID 108910302
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
2-(4-chlorophenyl)-N-(5-hydroxy-2,4-dimethylphenyl)-2-methylpropanamide
CID 167970243
N-(4-chloro-2-methylphenyl)-N'-(propan-2-ylideneamino)oxamide
CID 3593007
(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266947
N-(5-chloro-2-methylphenyl)-1-(3-hydroxy-4-methylphenyl)triazole-4-carboxamide
CID 155591167
N-(4-chloro-2-methylphenyl)-N',N'-bis(prop-2-enyl)oxamide
CID 108516758
N-(5-chloro-2-methylphenyl)-2-(2-chloroprop-2-enylamino)acetamide
CID 113268604
N-(4-chloro-2-methylphenyl)-N'-(2,3,4-trifluorophenyl)oxamide
CID 108524160
N-(2-hydroxy-5-methoxyphenyl)-2-methylprop-2-enamide
CID 139950006

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide (CID 21301766) is N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc(O)c(-n2n3c4ccc(Cl)cc4n23)cc1C.
What is the InChIKey of N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide?
The InChIKey is VJNVNOCGGYKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-9(2)17(24)19-12-8-16(23)15(6-10(12)3)22-20-13-5-4-11(18)7-14(13)21(20)22/h4-8,23H,1H2,2-3H3,(H,19,24).
What are the key properties of N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide?
N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 342.79 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)-5-hydroxy-2-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 21301766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).